HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 10.004 | 8.287 | 14.671 | 90.00 | 96.93 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.920 | 7.866 | 15.364 | 90.00 | 94.06 | 90.00 | -823.510 eV | 3.71% | Download CIF |
| MACE-OFF | P21/c (14) | 9.957 | 8.187 | 14.236 | 90.00 | 97.05 | 90.00 | -117572.212 kJ/mol | 0.79% | Download CIF |
| UMA Best | P21/c (14) | 10.068 | 8.333 | 14.754 | 90.00 | 97.25 | 90.00 | -813.269 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.151 | 8.041 | 15.668 | 90.00 | 99.01 | 90.00 | -822.930 eV | 3.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.999 | 8.569 | 15.230 | 90.00 | 97.37 | 90.00 | -117572.004 kJ/mol | 2.92% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.393 | 8.903 | 15.860 | 90.00 | 100.72 | 90.00 | -812.481 eV | 3.96% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.